methyl 3-iminobutanoate

C5H9NO2 — CID 7058038

IUPACmethyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OC
InChIInChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h6H,3H2,1-2H3/b6-4+
InChIKeySNEKCFHCPSDOKH-GQCTYLIASA-N
MW115.13 g/mol
LogP0.59
Rot. Bonds2

About methyl 3-iminobutanoate

methyl 3-iminobutanoate (PubChem CID 7058038) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is methyl 3-iminobutanoate.

Molecular Properties

Compound Namemethyl 3-iminobutanoate
PubChem CID7058038
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Namemethyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OC
InChIInChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h6H,3H2,1-2H3/b6-4+
InChIKeySNEKCFHCPSDOKH-GQCTYLIASA-N
XLogP0.59
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-iminobutanoate?
The IUPAC name of methyl 3-iminobutanoate (CID 7058038) is methyl 3-iminobutanoate.
What is the SMILES notation for methyl 3-iminobutanoate?
The canonical SMILES for methyl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OC.
What is the InChIKey of methyl 3-iminobutanoate?
The InChIKey is SNEKCFHCPSDOKH-GQCTYLIASA-N. The full InChI is InChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h6H,3H2,1-2H3/b6-4+.
What are the key properties of methyl 3-iminobutanoate?
methyl 3-iminobutanoate has a molecular weight of 115.13 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iminobutanoate is sourced from PubChem (CID 7058038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).